(9S,11S)-9-(3-fluorophenyl)-4-methyl-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene

C24H18FN5O — CID 136900672

IUPAC(9S,11S)-9-(3-fluorophenyl)-4-methyl-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
SMILESCc1ccc2c(c1)C1=C([C@H](c3cccc(F)c3)O2)[C@H](c2cccnc2)n2ncnc2N1
InChIInChI=1S/C24H18FN5O/c1-14-7-8-19-18(10-14)21-20(23(31-19)15-4-2-6-17(25)11-15)22(16-5-3-9-26-12-16)30-24(29-21)27-13-28-30/h2-13,22-23H,1H3,(H,27,28,29)/t22-,23-/m0/s1
InChIKeyUXEAWPNKLSGIJV-GOTSBHOMSA-N
MW411.44 g/mol
LogP4.68
Rot. Bonds2

About (9S,11S)-9-(3-fluorophenyl)-4-methyl-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene

(9S,11S)-9-(3-fluorophenyl)-4-methyl-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (PubChem CID 136900672) has the molecular formula C24H18FN5O and a molecular weight of 411.44 g/mol. Its IUPAC name is (9S,11S)-9-(3-fluorophenyl)-4-methyl-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene.

Molecular Properties

Compound Name(9S,11S)-9-(3-fluorophenyl)-4-methyl-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
PubChem CID136900672
Molecular FormulaC24H18FN5O
Molecular Weight411.44 g/mol
Exact Mass411.15
IUPAC Name(9S,11S)-9-(3-fluorophenyl)-4-methyl-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
SMILESCc1ccc2c(c1)C1=C([C@H](c3cccc(F)c3)O2)[C@H](c2cccnc2)n2ncnc2N1
InChIInChI=1S/C24H18FN5O/c1-14-7-8-19-18(10-14)21-20(23(31-19)15-4-2-6-17(25)11-15)22(16-5-3-9-26-12-16)30-24(29-21)27-13-28-30/h2-13,22-23H,1H3,(H,27,28,29)/t22-,23-/m0/s1
InChIKeyUXEAWPNKLSGIJV-GOTSBHOMSA-N
XLogP4.68
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (9S,11S)-9-(3-fluorophenyl)-4-methyl-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene with MolForge

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Related Compounds

(9S,11S)-4-chloro-9-(3-fluorophenyl)-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136800968
9-(3-chlorophenyl)-4-methyl-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 3778846
(9R,11S)-9-(3-fluorophenyl)-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 2013133
(9R,11R)-9-(4-chlorophenyl)-4-methyl-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136800981
(9S,11R)-4-methyl-9-(4-propan-2-ylphenyl)-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136801003
(9S,11S)-4-chloro-9-(3-chlorophenyl)-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 2026074
(9S,11R)-9-(4-fluorophenyl)-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 2020019
4-chloro-9-(3,4-dimethoxyphenyl)-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 3361850
(9R,11S)-9-(4-chlorophenyl)-4-methyl-11-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136667916
(9S,11R)-9-(4-bromophenyl)-4-chloro-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 2016475
(9S,11R)-9-(3,4-dimethoxyphenyl)-11-(3-methoxyphenyl)-4-methyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 137077654
9-(3-fluorophenyl)-11-pyridin-3-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 135773629

Frequently Asked Questions

What is the IUPAC name of (9S,11S)-9-(3-fluorophenyl)-4-methyl-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?
The IUPAC name of (9S,11S)-9-(3-fluorophenyl)-4-methyl-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (CID 136900672) is (9S,11S)-9-(3-fluorophenyl)-4-methyl-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene.
What is the SMILES notation for (9S,11S)-9-(3-fluorophenyl)-4-methyl-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?
The canonical SMILES for (9S,11S)-9-(3-fluorophenyl)-4-methyl-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene is Cc1ccc2c(c1)C1=C([C@H](c3cccc(F)c3)O2)[C@H](c2cccnc2)n2ncnc2N1.
What is the InChIKey of (9S,11S)-9-(3-fluorophenyl)-4-methyl-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?
The InChIKey is UXEAWPNKLSGIJV-GOTSBHOMSA-N. The full InChI is InChI=1S/C24H18FN5O/c1-14-7-8-19-18(10-14)21-20(23(31-19)15-4-2-6-17(25)11-15)22(16-5-3-9-26-12-16)30-24(29-21)27-13-28-30/h2-13,22-23H,1H3,(H,27,28,29)/t22-,23-/m0/s1.
What are the key properties of (9S,11S)-9-(3-fluorophenyl)-4-methyl-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?
(9S,11S)-9-(3-fluorophenyl)-4-methyl-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene has a molecular weight of 411.44 g/mol, XLogP of 4.68, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,11S)-9-(3-fluorophenyl)-4-methyl-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene is sourced from PubChem (CID 136900672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).